3-[(R)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-6-methoxy-1H-quinolin-2-one

C22H30N6O2 — CID 1074509

IUPAC3-[(R)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-6-methoxy-1H-quinolin-2-one
SMILESCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N3CCC(C)CC3)cc2c1
InChIInChI=1S/C22H30N6O2/c1-14-8-10-27(11-9-14)19(20-24-25-26-28(20)22(2,3)4)17-13-15-12-16(30-5)6-7-18(15)23-21(17)29/h6-7,12-14,19H,8-11H2,1-5H3,(H,23,29)/t19-/m1/s1
InChIKeyROTRNZATVRRSLT-LJQANCHMSA-N
MW410.52 g/mol
LogP3.10
Rot. Bonds4

About 3-[(R)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-6-methoxy-1H-quinolin-2-one

3-[(R)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-6-methoxy-1H-quinolin-2-one (PubChem CID 1074509) has the molecular formula C22H30N6O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 3-[(R)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-6-methoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(R)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-6-methoxy-1H-quinolin-2-one
PubChem CID1074509
Molecular FormulaC22H30N6O2
Molecular Weight410.52 g/mol
Exact Mass410.24
IUPAC Name3-[(R)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-6-methoxy-1H-quinolin-2-one
SMILESCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N3CCC(C)CC3)cc2c1
InChIInChI=1S/C22H30N6O2/c1-14-8-10-27(11-9-14)19(20-24-25-26-28(20)22(2,3)4)17-13-15-12-16(30-5)6-7-18(15)23-21(17)29/h6-7,12-14,19H,8-11H2,1-5H3,(H,23,29)/t19-/m1/s1
InChIKeyROTRNZATVRRSLT-LJQANCHMSA-N
XLogP3.10
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(R)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-6-methoxy-1H-quinolin-2-one with MolForge

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Related Compounds

3-[(1-tert-butyltetrazol-5-yl)-(4-hydroxypiperidin-1-yl)methyl]-6-methoxy-1H-quinolin-2-one
CID 3150349
3-[(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one
CID 3150414
ethyl 1-[(S)-(1-tert-butyltetrazol-5-yl)-(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate
CID 1074520
3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-6-ethyl-1H-quinolin-2-one
CID 1074165
3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one
CID 1074515
6-ethoxy-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-1H-quinolin-2-one
CID 1160267
3-[(R)-(4-hydroxypiperidin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one
CID 1159649
3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1074448
3-[(R)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1074449
3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one
CID 1074498
3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 1373758
6-methoxy-3-[(S)-(4-methylpiperidin-1-yl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one
CID 1147993

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-6-methoxy-1H-quinolin-2-one?
The IUPAC name of 3-[(R)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-6-methoxy-1H-quinolin-2-one (CID 1074509) is 3-[(R)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-6-methoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[(R)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-6-methoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[(R)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-6-methoxy-1H-quinolin-2-one is COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N3CCC(C)CC3)cc2c1.
What is the InChIKey of 3-[(R)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-6-methoxy-1H-quinolin-2-one?
The InChIKey is ROTRNZATVRRSLT-LJQANCHMSA-N. The full InChI is InChI=1S/C22H30N6O2/c1-14-8-10-27(11-9-14)19(20-24-25-26-28(20)22(2,3)4)17-13-15-12-16(30-5)6-7-18(15)23-21(17)29/h6-7,12-14,19H,8-11H2,1-5H3,(H,23,29)/t19-/m1/s1.
What are the key properties of 3-[(R)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-6-methoxy-1H-quinolin-2-one?
3-[(R)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-6-methoxy-1H-quinolin-2-one has a molecular weight of 410.52 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-6-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 1074509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).